ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate

C16H17N5O3S — CID 110385589

IUPACethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nn3c(C)nnc3s2)cc1
InChIInChI=1S/C16H17N5O3S/c1-3-24-15(23)11-4-6-12(7-5-11)17-13(22)8-9-14-20-21-10(2)18-19-16(21)25-14/h4-7H,3,8-9H2,1-2H3,(H,17,22)
InChIKeyTWUAFPGDDRHWKM-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.24
Rot. Bonds6

About ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate

ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate (PubChem CID 110385589) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate
PubChem CID110385589
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Nameethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nn3c(C)nnc3s2)cc1
InChIInChI=1S/C16H17N5O3S/c1-3-24-15(23)11-4-6-12(7-5-11)17-13(22)8-9-14-20-21-10(2)18-19-16(21)25-14/h4-7H,3,8-9H2,1-2H3,(H,17,22)
InChIKeyTWUAFPGDDRHWKM-UHFFFAOYSA-N
XLogP2.24
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate with MolForge

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Related Compounds

3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-pyridin-2-ylpropanamide
CID 110675483
ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate
CID 46354368
N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110623398
ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate
CID 110385547
ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 30270993
ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate
CID 110385962
ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate
CID 20950336
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate (CID 110385589) is ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2nn3c(C)nnc3s2)cc1.
What is the InChIKey of ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate?
The InChIKey is TWUAFPGDDRHWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-3-24-15(23)11-4-6-12(7-5-11)17-13(22)8-9-14-20-21-10(2)18-19-16(21)25-14/h4-7H,3,8-9H2,1-2H3,(H,17,22).
What are the key properties of ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate?
ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate has a molecular weight of 359.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate is sourced from PubChem (CID 110385589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).